4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

C14H8F3N3O5S — CID 54735382

IUPAC4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESCOc1ccc2c(O)c(C(=O)Nc3nnc(C(F)(F)F)s3)c(=O)oc2c1
InChIInChI=1S/C14H8F3N3O5S/c1-24-5-2-3-6-7(4-5)25-11(23)8(9(6)21)10(22)18-13-20-19-12(26-13)14(15,16)17/h2-4,21H,1H3,(H,18,20,22)
InChIKeyMIHIRAAZYGYBPC-UHFFFAOYSA-N
MW387.30 g/mol
LogP2.63
Rot. Bonds3

About 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 54735382) has the molecular formula C14H8F3N3O5S and a molecular weight of 387.30 g/mol. Its IUPAC name is 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
PubChem CID54735382
Molecular FormulaC14H8F3N3O5S
Molecular Weight387.30 g/mol
Exact Mass387.01
IUPAC Name4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESCOc1ccc2c(O)c(C(=O)Nc3nnc(C(F)(F)F)s3)c(=O)oc2c1
InChIInChI=1S/C14H8F3N3O5S/c1-24-5-2-3-6-7(4-5)25-11(23)8(9(6)21)10(22)18-13-20-19-12(26-13)14(15,16)17/h2-4,21H,1H3,(H,18,20,22)
InChIKeyMIHIRAAZYGYBPC-UHFFFAOYSA-N
XLogP2.63
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The IUPAC name of 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (CID 54735382) is 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The canonical SMILES for 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is COc1ccc2c(O)c(C(=O)Nc3nnc(C(F)(F)F)s3)c(=O)oc2c1.
What is the InChIKey of 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The InChIKey is MIHIRAAZYGYBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O5S/c1-24-5-2-3-6-7(4-5)25-11(23)8(9(6)21)10(22)18-13-20-19-12(26-13)14(15,16)17/h2-4,21H,1H3,(H,18,20,22).
What are the key properties of 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide has a molecular weight of 387.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 54735382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).